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CaPm2SmIn4

Alexandria ALEX

Alex-ID: agm034679895 · Space group: R-3m (#166)

Basic Information

Formula
CaPm2SmIn4
Alex-ID
agm034679895
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.43
ų
Cell a
9.4563
Å
Cell b
9.4563
Å
Cell c
9.4563
Å
α angle
33.34
°
β angle
33.34
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2SmIn4
Ca
1.00 · 12.5%
Pm
2.00 · 25.0%
Sm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4638
eV/atom
Corrected total energy
-31.0162
eV
Raw total energy
-31.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Pm2SmIn3 Ca2PmIn3 Ca2SmIn3

Computed at

2025-02-22 22:39:43

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034679895).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034679895
data_agm034679895
_cell_length_a     9.45626
_cell_length_b     9.45626
_cell_length_c     9.45626
_cell_angle_alpha  33.34032
_cell_angle_beta   33.34032
_cell_angle_gamma  33.34032
_cell_volume       227.43498
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.25281 0.25281 0.25281 1.00000
  Pm2 Pm 0.74719 0.74719 0.74719 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.62400 0.62400 0.62400 1.00000
  In2 In 0.12582 0.12582 0.12582 1.00000
  In3 In 0.87418 0.87418 0.87418 1.00000
  In4 In 0.37600 0.37600 0.37600 1.00000
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